mcocdawc/chemcoord issues and pull requests

#138 - moved init from cartesian core to pandas wrapper

Pull Request - State: closed - Opened by mcocdawc 6 days ago

#137 - type-hinted Zmat IO

Pull Request - State: closed - Opened by mcocdawc 9 days ago

#136 - Add zmatrix types

Pull Request - State: closed - Opened by mcocdawc 9 days ago
Labels: enhancement, maintenance

#135 - from time to time check warn_unused_ignores = True

Issue - State: open - Opened by mcocdawc 10 days ago
Labels: maintenance, low priority

#134 - Do loc type checks

Pull Request - State: closed - Opened by mcocdawc 10 days ago - 1 comment

#133 - Even more type hinting

Pull Request - State: closed - Opened by mcocdawc 12 days ago

#132 - added more types

Pull Request - State: closed - Opened by mcocdawc 17 days ago
Labels: enhancement, maintenance

#131 - added contextmanager to temporarily change element data

Pull Request - State: closed - Opened by mcocdawc 23 days ago

#130 - pass on kwargs to pyscf Mole constructor

Pull Request - State: closed - Opened by mcocdawc 24 days ago

#129 - explicitly ignore wrong error

Pull Request - State: closed - Opened by mcocdawc 26 days ago

#128 - use later version for mypy

Pull Request - State: closed - Opened by mcocdawc 26 days ago

#127 - Type hinting

Pull Request - State: closed - Opened by mcocdawc 28 days ago - 1 comment
Labels: enhancement, maintenance

#126 - support also 3.13

Pull Request - State: closed - Opened by mcocdawc about 1 month ago

#125 - Fix the dummy insertion issue

Issue - State: open - Opened by mcocdawc about 1 month ago
Labels: bug, high priority

#124 - add more typing

Issue - State: open - Opened by mcocdawc about 1 month ago
Labels: enhancement, maintenance

#123 - Small fixes

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment
Labels: maintenance, documentation

#122 - Added B matrix functionality

Pull Request - State: open - Opened by nwhel about 1 month ago - 2 comments

#121 - added additional test for `get_fragment` and a comment

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment

#120 - does get_fragment produce expected behavior?

Issue - State: closed - Opened by bkmi about 1 month ago - 2 comments
Labels: maintenance

#119 - Use easy parallelization

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment

#118 - removed future

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment
Labels: enhancement

#117 - Use easy parallelization

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 2 comments

#116 - Use numpy functions

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment

#115 - Implement support for redundant internal coordinates.

Issue - State: open - Opened by mcocdawc about 1 month ago
Labels: enhancement

#114 - Add parallelization where possible

Issue - State: open - Opened by mcocdawc about 1 month ago - 1 comment
Labels: maintenance

#113 - Replace jitted functions with numpy where possible

Issue - State: closed - Opened by mcocdawc about 1 month ago
Labels: maintenance

#112 - support pyscf

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment

#111 - Reorganise namespaces

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment

#110 - improve namespace structure

Issue - State: closed - Opened by mcocdawc about 1 month ago
Labels: maintenance, good first issue

#109 - also build the documentation as part of test suite

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment

#108 - enforce more checks

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment

#107 - Improve documentation building

Issue - State: open - Opened by mcocdawc about 1 month ago
Labels: maintenance, documentation, good first issue

#106 - Ruff check

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment

#105 - Ruff check

Pull Request - State: closed - Opened by mcocdawc about 1 month ago

#104 - Ruff format

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment

#103 - Fixed xyz parsing bug #102

Pull Request - State: closed - Opened by mcocdawc about 1 month ago - 1 comment

#102 - Cartesian.get_zmat() fails

Issue - State: closed - Opened by pjknowles 7 months ago - 4 comments
Labels: bug

#101 - Small maintenance

Pull Request - State: closed - Opened by mcocdawc 9 months ago - 1 comment

#100 - updated URLs in README to point to raw images

Pull Request - State: closed - Opened by mcocdawc 10 months ago

#99 - adjusting logo position

Pull Request - State: closed - Opened by mcocdawc 10 months ago

#98 - specified format of README in setup.py

Pull Request - State: closed - Opened by mcocdawc 10 months ago

#97 - Updates to doc

Pull Request - State: closed - Opened by mcocdawc 10 months ago

#96 - bumped up version number

Pull Request - State: closed - Opened by mcocdawc 10 months ago

#95 - Logos in doc

Pull Request - State: closed - Opened by mcocdawc 10 months ago - 1 comment

#94 - Replace numba generated jit

Pull Request - State: closed - Opened by mcocdawc 10 months ago - 2 comments

#93 - change the origin

Issue - State: closed - Opened by carltta over 1 year ago - 11 comments
Labels: question

#92 - Interpolation in internal coordinates

Issue - State: closed - Opened by LeonardoBarneschi over 1 year ago - 3 comments
Labels: question, documentation

#91 - fixed missing closing character

Pull Request - State: closed - Opened by mcocdawc over 1 year ago

#90 - update installation instructions and add maintainers

Pull Request - State: closed - Opened by mcocdawc over 1 year ago - 1 comment
Labels: documentation

#89 - got rid of pkg_ressources

Pull Request - State: closed - Opened by mcocdawc over 1 year ago - 1 comment

#88 - get_bonds() failing

Issue - State: closed - Opened by p-walt over 1 year ago - 3 comments

#87 - Prepare new version

Pull Request - State: closed - Opened by mcocdawc over 1 year ago - 1 comment

#86 - Improved gradients

Pull Request - State: closed - Opened by mcocdawc over 1 year ago - 1 comment
Labels: bug

#85 - Better indexing

Pull Request - State: closed - Opened by mcocdawc over 1 year ago - 1 comment

#84 - # Feature to extract all the bonds, bond lengths, bond angles and dihedrals from a given Molecule

Issue - State: closed - Opened by Mayank447 over 1 year ago - 5 comments
Labels: enhancement

#83 - Indexing of columns via attributes

Issue - State: closed - Opened by mcocdawc over 1 year ago - 1 comment
Labels: enhancement

#82 - Change readme

Pull Request - State: closed - Opened by mcocdawc over 1 year ago - 1 comment

#81 - Fix remaining indexer problems

Pull Request - State: closed - Opened by mcocdawc over 1 year ago

#80 - fix remamining indexers

Pull Request - State: closed - Opened by mcocdawc over 1 year ago - 1 comment

#79 - Fixed Pandas Issue

Pull Request - State: closed - Opened by Mayank447 over 1 year ago - 3 comments

#78 - Pandas 1.5 warning 2.0 failure

Issue - State: closed - Opened by ghutchis over 1 year ago - 4 comments
Labels: bug

#77 - Fix character set issues with README.rst

Pull Request - State: closed - Opened by ghutchis over 1 year ago - 2 comments

#76 - Numba deprecation warning

Issue - State: closed - Opened by ghutchis over 1 year ago - 6 comments

#75 - Adding a conda-forge recipe

Issue - State: closed - Opened by ghutchis over 1 year ago - 7 comments
Labels: enhancement

#74 - Implement a better append method for Z-matrices

Issue - State: open - Opened by mcocdawc almost 3 years ago
Labels: enhancement

#73 - Difficulty in comparing Zmatrices

Issue - State: closed - Opened by RaphaelRobidas about 3 years ago - 2 comments
Labels: question, documentation

#72 - Error during reading of .xyz file

Issue - State: closed - Opened by p-walt about 3 years ago - 5 comments
Labels: maintenance

#71 - Bump numpy from 1.20 to 1.21.0

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago - 2 comments
Labels: dependencies

#70 - Eckhard conditions

Pull Request - State: closed - Opened by mcocdawc about 3 years ago

#69 - Way to generate z-matrix that doesn't conserve translational position.

Issue - State: closed - Opened by p-walt over 3 years ago - 2 comments

#68 - deprecation warnings

Pull Request - State: closed - Opened by mcocdawc over 3 years ago - 2 comments

#67 - Use CircleCI codecov orb

Issue - State: closed - Opened by mcocdawc over 3 years ago
Labels: maintenance

#66 - Ship new version

Issue - State: closed - Opened by mcocdawc over 4 years ago
Labels: maintenance

#65 - Compatibility with pandas 1

Pull Request - State: closed - Opened by NicoRicardi almost 5 years ago - 3 comments

#64 - get_bonds() could not define some bonds

Issue - State: closed - Opened by arifin-chemist89 almost 5 years ago - 4 comments
Labels: question

#63 - Zmat.sort_index() returns pandas Dataframe instead of Zmat object

Issue - State: closed - Opened by timloose about 5 years ago - 2 comments

#62 - get_zmat generates non-existent dihedral angles (version 2.0.4)

Issue - State: closed - Opened by em819 about 5 years ago - 3 comments
Labels: bug

#61 - ZMAT construction

Issue - State: closed - Opened by sarahkha over 5 years ago - 1 comment

#60 - Substitution function?

Issue - State: closed - Opened by sarahkha over 5 years ago - 4 comments
Labels: question

#59 - chemcoord.xyz_functions.concat

Issue - State: closed - Opened by sarahkha over 5 years ago - 1 comment
Labels: question

#58 - reading zmatrix issue

Issue - State: closed - Opened by Balasubra over 5 years ago - 7 comments
Labels: bug

#57 - changing ONLY the position of the origin

Issue - State: closed - Opened by oferfi over 6 years ago - 1 comment

#56 - Advertise on StackExchange

Issue - State: open - Opened by mcocdawc over 6 years ago

#55 - Numba cache bug for conda package

Issue - State: closed - Opened by mcocdawc over 6 years ago - 2 comments
Labels: bug, help wanted

#54 - problem with load keyword for SortedSet...

Issue - State: closed - Opened by TermeHansen about 7 years ago - 6 comments

#53 - Unresolved Dependency with conda install

Issue - State: closed - Opened by nspiller over 7 years ago - 2 comments
Labels: bug, help wanted

#52 - python 2.7 testing on travis

Issue - State: closed - Opened by mcocdawc over 7 years ago - 1 comment
Labels: maintenance

#51 - docstring for distance to

Issue - State: open - Opened by mcocdawc over 7 years ago

#50 - Implement to_markdown method

Issue - State: closed - Opened by mcocdawc over 7 years ago - 1 comment

#49 - Implement ahead of time compilation with numba

Issue - State: closed - Opened by mcocdawc over 7 years ago - 1 comment

#48 - Help with strategy for searching alkyl chain conformers

Issue - State: closed - Opened by Eldrad-Ulthran over 7 years ago - 3 comments

#47 - Implement cjson

Issue - State: closed - Opened by mcocdawc over 7 years ago
Labels: enhancement

#46 - Symbolic evaluation crashes for more than 2 assignments

Issue - State: closed - Opened by Eldrad-Ulthran over 7 years ago - 2 comments
Labels: bug

#45 - MAINT: Use 'e_x'.. instead of magic numbers

Issue - State: closed - Opened by mcocdawc over 7 years ago

#44 - Analytical gradients for cartesian to zmat

Issue - State: closed - Opened by mcocdawc over 7 years ago

#43 - Question: How to specify individual zmat generation

Issue - State: closed - Opened by Eldrad-Ulthran over 7 years ago - 3 comments

#42 - Changing default viewer ignored

Issue - State: closed - Opened by Eldrad-Ulthran over 7 years ago - 2 comments
Labels: bug

#41 - Analytical gradients for the conversion of zmatrices to cartesians

Issue - State: closed - Opened by mcocdawc over 7 years ago - 1 comment
Labels: enhancement

#40 - Implement proper substraction for zmatrices + equivalence classes

Issue - State: closed - Opened by mcocdawc over 7 years ago

#39 - Append + concat with specified index

Issue - State: closed - Opened by mcocdawc over 7 years ago
Labels: enhancement

GitHub / mcocdawc/chemcoord issues and pull requests